N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide

C18H26N4O3 — CID 139351335

IUPACN-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCC(C)(C)CN3)C1
InChIInChI=1S/C18H26N4O3/c1-12(23)21(4)14-5-6-22(9-14)17(24)13-7-15-16(19-8-13)20-10-18(2,3)11-25-15/h7-8,14H,5-6,9-11H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyKOLHAYQNZQQSND-AWEZNQCLSA-N
MW346.43 g/mol
LogP1.60
Rot. Bonds2

About N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 139351335) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
PubChem CID139351335
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCC(C)(C)CN3)C1
InChIInChI=1S/C18H26N4O3/c1-12(23)21(4)14-5-6-22(9-14)17(24)13-7-15-16(19-8-13)20-10-18(2,3)11-25-15/h7-8,14H,5-6,9-11H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyKOLHAYQNZQQSND-AWEZNQCLSA-N
XLogP1.60
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide (CID 139351335) is N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2cnc3c(c2)OCC(C)(C)CN3)C1.
What is the InChIKey of N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is KOLHAYQNZQQSND-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(23)21(4)14-5-6-22(9-14)17(24)13-7-15-16(19-8-13)20-10-18(2,3)11-25-15/h7-8,14H,5-6,9-11H2,1-4H3,(H,19,20)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide?
N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 346.43 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,3-dimethyl-4,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-8-carbonyl)pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 139351335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).